Dataset

high-resolution electrospray ionisation mass spectrometry (HRESIMS)

dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)

Chemical Information

molecular Image
InChI InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
SMILES COC(=O)c1ccc(cc1I)C(=O)O
InChI Key AGYGRJJIWDNTLI-UHFFFAOYSA-N
Molecular Formula C9H7IO4
Exact Mass 306.054 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AGYGRJJIWDNTLI-UHFFFAOYSA-N/CHMO0000485
License URL
Source https://www.chemotion-repository.net/inchikey/AGYGRJJIWDNTLI-UHFFFAOYSA-N/CHMO0000485
Version
Author Irina Balova
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-06-02
Related Molecule
  • 3-iodo-4-methoxycarbonylbenzoic acid
    • Field Value
    Measurement Technique high-resolution electrospray ionisation mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15462056 PubChem
    SCHEMBL977599 SureChEMBL
    527102 eMolecules
    DTXSID90572988 EPA CompTox Dashboard
    J3.328.161G Nikkaji
    ZINC000012957447 ZINC
    The data in this table is sourced from UniChem at EBI.